CID 60136487

1-(2,2-difluoroethyl)-1h-pyrazole-3-carbaldehyde

Structural Information

Molecular Formula

C₆H₆F₂N₂O

SMILES

C1=CN(N=C1C=O)CC(F)F

InChI

InChI=1S/C6H6F2N2O/c7-6(8)3-10-2-1-5(4-11)9-10/h1-2,4,6H,3H2

InChIKey

YJKKBCOSEHRBQO-UHFFFAOYSA-N

Compound name

1-(2,2-difluoroethyl)pyrazole-3-carbaldehyde

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 5
Patents: 160.04482 Da
Monoisotopic Mass: 0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	161.05210	132.8
[M+Na]+	183.03404	142.2
[M+NH4]+	178.07864	138.6
[M+K]+	199.00798	139.0
[M-H]-	159.03754	129.5
[M+Na-2H]-	181.01949	136.5
[M]+	160.04427	132.7
[M]-	160.04537	132.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe